data_Q5Y # _chem_comp.id Q5Y _chem_comp.name "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N2 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-24 _chem_comp.pdbx_modified_date 2019-12-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 556.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6UF0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal Q5Y O3 O1 O 0 1 N N N -50.004 -4.694 3.469 4.258 -4.381 -1.131 O3 Q5Y 1 Q5Y O1 O2 O 0 1 N N N -46.780 -11.761 2.834 4.665 2.609 -2.172 O1 Q5Y 2 Q5Y O2 O3 O 0 1 N N N -47.797 -10.533 1.310 3.330 0.882 -1.827 O2 Q5Y 3 Q5Y O4 O4 O 0 1 N N N -45.238 -7.910 -0.097 3.833 1.121 2.178 O4 Q5Y 4 Q5Y S1 S1 S 0 1 N N N -45.083 -7.404 1.258 2.657 0.593 1.581 S1 Q5Y 5 Q5Y N1 N1 N 0 1 N N N -45.114 -8.781 2.269 2.205 1.668 0.406 N1 Q5Y 6 Q5Y C7 C1 C 0 1 N N N -45.413 -10.100 1.675 3.199 2.567 -0.186 C7 Q5Y 7 Q5Y C8 C2 C 0 1 N N N -46.748 -10.825 1.975 3.736 1.957 -1.455 C8 Q5Y 8 Q5Y C4 C3 C 0 1 Y N N -44.868 -8.876 3.684 0.875 1.718 -0.022 C4 Q5Y 9 Q5Y C5 C4 C 0 1 Y N N -45.935 -8.935 4.563 0.478 1.003 -1.130 C5 Q5Y 10 Q5Y C6 C5 C 0 1 Y N N -45.677 -9.115 5.913 -0.843 1.043 -1.569 C6 Q5Y 11 Q5Y C1 C6 C 0 1 Y N N -44.376 -9.265 6.351 -1.785 1.798 -0.906 C1 Q5Y 12 Q5Y N2 N2 N 0 1 N N N -44.060 -9.525 7.721 -3.107 1.827 -1.359 N2 Q5Y 13 Q5Y S2 S2 S 0 1 N N N -44.055 -8.407 8.961 -3.789 0.465 -2.010 S2 Q5Y 14 Q5Y O7 O5 O 0 1 N N N -42.782 -7.705 9.135 -2.911 0.029 -3.038 O7 Q5Y 15 Q5Y C20 C7 C 0 1 Y N N -45.362 -7.169 8.696 -3.756 -0.781 -0.765 C20 Q5Y 16 Q5Y C21 C8 C 0 1 Y N N -45.348 -6.225 7.669 -2.664 -1.622 -0.658 C21 Q5Y 17 Q5Y C22 C9 C 0 1 Y N N -46.429 -5.344 7.579 -2.635 -2.600 0.317 C22 Q5Y 18 Q5Y C23 C10 C 0 1 Y N N -47.488 -5.407 8.505 -3.704 -2.738 1.190 C23 Q5Y 19 Q5Y O6 O6 O 0 1 N N N -48.611 -4.565 8.498 -3.679 -3.699 2.151 O6 Q5Y 20 Q5Y C26 C11 C 0 1 N N N -49.861 -5.100 8.154 -4.814 -3.783 3.014 C26 Q5Y 21 Q5Y C24 C12 C 0 1 Y N N -47.463 -6.328 9.514 -4.799 -1.893 1.081 C24 Q5Y 22 Q5Y C25 C13 C 0 1 Y N N -46.413 -7.214 9.599 -4.821 -0.914 0.108 C25 Q5Y 23 Q5Y O8 O7 O 0 1 N N N -44.290 -9.330 10.114 -5.158 0.771 -2.235 O8 Q5Y 24 Q5Y C2 C14 C 0 1 Y N N -43.300 -9.254 5.462 -1.410 2.541 0.233 C2 Q5Y 25 Q5Y C3 C15 C 0 1 Y N N -43.537 -9.078 4.131 -0.067 2.496 0.683 C3 Q5Y 26 Q5Y C16 C16 C 0 1 Y N N -42.455 -9.047 3.242 0.303 3.233 1.819 C16 Q5Y 27 Q5Y C17 C17 C 0 1 Y N N -41.165 -9.207 3.710 -0.631 3.974 2.476 C17 Q5Y 28 Q5Y C18 C18 C 0 1 Y N N -40.932 -9.405 5.073 -1.953 4.013 2.037 C18 Q5Y 29 Q5Y C19 C19 C 0 1 Y N N -41.991 -9.425 5.944 -2.345 3.321 0.932 C19 Q5Y 30 Q5Y C9 C20 C 0 1 Y N N -46.605 -6.580 1.883 3.136 -0.896 0.770 C9 Q5Y 31 Q5Y C10 C21 C 0 1 Y N N -46.477 -5.736 2.983 4.451 -1.079 0.384 C10 Q5Y 32 Q5Y C11 C22 C 0 1 Y N N -47.588 -5.106 3.516 4.829 -2.246 -0.252 C11 Q5Y 33 Q5Y C12 C23 C 0 1 Y N N -48.858 -5.321 2.941 3.888 -3.233 -0.504 C12 Q5Y 34 Q5Y C15 C24 C 0 1 N N N -49.986 -4.459 4.855 3.236 -5.354 -1.358 C15 Q5Y 35 Q5Y C13 C25 C 0 1 Y N N -48.995 -6.181 1.837 2.569 -3.047 -0.117 C13 Q5Y 36 Q5Y C14 C26 C 0 1 Y N N -47.870 -6.821 1.325 2.197 -1.881 0.525 C14 Q5Y 37 Q5Y O5 O8 O 0 1 N N N -44.017 -6.438 1.376 1.481 0.287 2.319 O5 Q5Y 38 Q5Y H1 H1 H 0 1 N N N -47.651 -12.139 2.859 4.979 2.178 -2.978 H1 Q5Y 39 Q5Y H2 H2 H 0 1 N N N -44.609 -10.778 1.998 2.733 3.526 -0.412 H2 Q5Y 40 Q5Y H3 H3 H 0 1 N N N -45.366 -9.970 0.584 4.017 2.718 0.519 H3 Q5Y 41 Q5Y H4 H4 H 0 1 N N N -46.949 -8.843 4.204 1.200 0.405 -1.666 H4 Q5Y 42 Q5Y H5 H5 H 0 1 N N N -46.492 -9.138 6.621 -1.132 0.475 -2.441 H5 Q5Y 43 Q5Y H6 H6 H 0 1 N N N -44.707 -10.231 8.009 -3.625 2.644 -1.291 H6 Q5Y 44 Q5Y H7 H7 H 0 1 N N N -44.529 -6.177 6.967 -1.831 -1.513 -1.338 H7 Q5Y 45 Q5Y H8 H8 H 0 1 N N N -46.453 -4.607 6.790 -1.782 -3.256 0.399 H8 Q5Y 46 Q5Y H9 H9 H 0 1 N N N -50.624 -4.309 8.199 -4.665 -4.590 3.733 H9 Q5Y 47 Q5Y H10 H10 H 0 1 N N N -49.817 -5.509 7.134 -4.936 -2.840 3.547 H10 Q5Y 48 Q5Y H11 H11 H 0 1 N N N -50.123 -5.903 8.859 -5.707 -3.985 2.422 H11 Q5Y 49 Q5Y H12 H12 H 0 1 N N N -48.262 -6.361 10.240 -5.633 -1.999 1.760 H12 Q5Y 50 Q5Y H13 H13 H 0 1 N N N -46.408 -7.957 10.383 -5.671 -0.253 0.025 H13 Q5Y 51 Q5Y H14 H14 H 0 1 N N N -42.630 -8.897 2.187 1.324 3.211 2.171 H14 Q5Y 52 Q5Y H15 H15 H 0 1 N N N -40.334 -9.179 3.020 -0.344 4.540 3.350 H15 Q5Y 53 Q5Y H16 H16 H 0 1 N N N -39.925 -9.541 5.438 -2.675 4.609 2.576 H16 Q5Y 54 Q5Y H17 H17 H 0 1 N N N -41.819 -9.572 7.000 -3.372 3.361 0.603 H17 Q5Y 55 Q5Y H18 H18 H 0 1 N N N -45.504 -5.572 3.423 5.183 -0.310 0.581 H18 Q5Y 56 Q5Y H19 H19 H 0 1 N N N -47.483 -4.452 4.369 5.857 -2.388 -0.553 H19 Q5Y 57 Q5Y H20 H20 H 0 1 N N N -50.924 -3.969 5.157 2.812 -5.665 -0.403 H20 Q5Y 58 Q5Y H21 H21 H 0 1 N N N -49.885 -5.416 5.388 2.453 -4.921 -1.980 H21 Q5Y 59 Q5Y H22 H22 H 0 1 N N N -49.135 -3.808 5.105 3.664 -6.220 -1.864 H22 Q5Y 60 Q5Y H23 H23 H 0 1 N N N -49.965 -6.344 1.390 1.835 -3.814 -0.312 H23 Q5Y 61 Q5Y H24 H24 H 0 1 N N N -47.971 -7.505 0.496 1.171 -1.736 0.827 H24 Q5Y 62 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal Q5Y O4 S1 DOUB N N 1 Q5Y S1 O5 DOUB N N 2 Q5Y S1 C9 SING N N 3 Q5Y S1 N1 SING N N 4 Q5Y O2 C8 DOUB N N 5 Q5Y C14 C13 DOUB Y N 6 Q5Y C14 C9 SING Y N 7 Q5Y C7 C8 SING N N 8 Q5Y C7 N1 SING N N 9 Q5Y C13 C12 SING Y N 10 Q5Y C9 C10 DOUB Y N 11 Q5Y C8 O1 SING N N 12 Q5Y N1 C4 SING N N 13 Q5Y C12 O3 SING N N 14 Q5Y C12 C11 DOUB Y N 15 Q5Y C10 C11 SING Y N 16 Q5Y C16 C17 DOUB Y N 17 Q5Y C16 C3 SING Y N 18 Q5Y O3 C15 SING N N 19 Q5Y C4 C3 DOUB Y N 20 Q5Y C4 C5 SING Y N 21 Q5Y C17 C18 SING Y N 22 Q5Y C3 C2 SING Y N 23 Q5Y C5 C6 DOUB Y N 24 Q5Y C18 C19 DOUB Y N 25 Q5Y C2 C19 SING Y N 26 Q5Y C2 C1 DOUB Y N 27 Q5Y C6 C1 SING Y N 28 Q5Y C1 N2 SING N N 29 Q5Y C22 C21 DOUB Y N 30 Q5Y C22 C23 SING Y N 31 Q5Y C21 C20 SING Y N 32 Q5Y N2 S2 SING N N 33 Q5Y C26 O6 SING N N 34 Q5Y O6 C23 SING N N 35 Q5Y C23 C24 DOUB Y N 36 Q5Y C20 S2 SING N N 37 Q5Y C20 C25 DOUB Y N 38 Q5Y S2 O7 DOUB N N 39 Q5Y S2 O8 DOUB N N 40 Q5Y C24 C25 SING Y N 41 Q5Y O1 H1 SING N N 42 Q5Y C7 H2 SING N N 43 Q5Y C7 H3 SING N N 44 Q5Y C5 H4 SING N N 45 Q5Y C6 H5 SING N N 46 Q5Y N2 H6 SING N N 47 Q5Y C21 H7 SING N N 48 Q5Y C22 H8 SING N N 49 Q5Y C26 H9 SING N N 50 Q5Y C26 H10 SING N N 51 Q5Y C26 H11 SING N N 52 Q5Y C24 H12 SING N N 53 Q5Y C25 H13 SING N N 54 Q5Y C16 H14 SING N N 55 Q5Y C17 H15 SING N N 56 Q5Y C18 H16 SING N N 57 Q5Y C19 H17 SING N N 58 Q5Y C10 H18 SING N N 59 Q5Y C11 H19 SING N N 60 Q5Y C15 H20 SING N N 61 Q5Y C15 H21 SING N N 62 Q5Y C15 H22 SING N N 63 Q5Y C13 H23 SING N N 64 Q5Y C14 H24 SING N N 65 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor Q5Y SMILES ACDLabs 12.01 "O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4" Q5Y InChI InChI 1.03 "InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)" Q5Y InChIKey InChI 1.03 NVQFDGYHTTZFJR-UHFFFAOYSA-N Q5Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" Q5Y SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" Q5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC" Q5Y SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier Q5Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine" Q5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q5Y "Create component" 2019-09-24 RCSB Q5Y "Initial release" 2019-12-18 RCSB ##